benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate

C40H57NO4 — CID 56666697

IUPACbenzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)NC(C)C
InChIInChI=1S/C40H57NO4/c1-26(2)29-15-18-40(9)34(38(29,7)17-16-33(43)41-27(3)4)32(42)23-30-31-24-37(6,20-19-36(31,5)21-22-39(30,40)8)35(44)45-25-28-13-11-10-12-14-28/h10-14,23,27,29,31,34H,1,15-22,24-25H2,2-9H3,(H,41,43)/t29-,31-,34+,36+,37-,38-,39+,40+/m0/s1
InChIKeyUUVQASSLWMTEOY-KXVWPOOJSA-N
MW615.90 g/mol
LogP8.77
Rot. Bonds8

About benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate

benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate (PubChem CID 56666697) has the molecular formula C40H57NO4 and a molecular weight of 615.90 g/mol. Its IUPAC name is benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate
PubChem CID56666697
Molecular FormulaC40H57NO4
Molecular Weight615.90 g/mol
Exact Mass615.43
IUPAC Namebenzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)NC(C)C
InChIInChI=1S/C40H57NO4/c1-26(2)29-15-18-40(9)34(38(29,7)17-16-33(43)41-27(3)4)32(42)23-30-31-24-37(6,20-19-36(31,5)21-22-39(30,40)8)35(44)45-25-28-13-11-10-12-14-28/h10-14,23,27,29,31,34H,1,15-22,24-25H2,2-9H3,(H,41,43)/t29-,31-,34+,36+,37-,38-,39+,40+/m0/s1
InChIKeyUUVQASSLWMTEOY-KXVWPOOJSA-N
XLogP8.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.90
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate?
The IUPAC name of benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate (CID 56666697) is benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate.
What is the SMILES notation for benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate?
The canonical SMILES for benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate is C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)NC(C)C.
What is the InChIKey of benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate?
The InChIKey is UUVQASSLWMTEOY-KXVWPOOJSA-N. The full InChI is InChI=1S/C40H57NO4/c1-26(2)29-15-18-40(9)34(38(29,7)17-16-33(43)41-27(3)4)32(42)23-30-31-24-37(6,20-19-36(31,5)21-22-39(30,40)8)35(44)45-25-28-13-11-10-12-14-28/h10-14,23,27,29,31,34H,1,15-22,24-25H2,2-9H3,(H,41,43)/t29-,31-,34+,36+,37-,38-,39+,40+/m0/s1.
What are the key properties of benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate?
benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate has a molecular weight of 615.90 g/mol, XLogP of 8.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate is sourced from PubChem (CID 56666697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).